4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one

C22H19N3O2 — CID 25064527

IUPAC4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCCNC5=O)cn2)cc1
InChIInChI=1S/C22H19N3O2/c1-27-15-7-4-13(5-8-15)19-11-17-14(12-24-19)6-9-16-20-18(25-21(16)17)3-2-10-23-22(20)26/h4-9,11-12,25H,2-3,10H2,1H3,(H,23,26)
InChIKeyBANJKHFCWCPJKD-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.07
Rot. Bonds2

About 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one

4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one (PubChem CID 25064527) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
PubChem CID25064527
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
SMILESCOc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCCNC5=O)cn2)cc1
InChIInChI=1S/C22H19N3O2/c1-27-15-7-4-13(5-8-15)19-11-17-14(12-24-19)6-9-16-20-18(25-21(16)17)3-2-10-23-22(20)26/h4-9,11-12,25H,2-3,10H2,1H3,(H,23,26)
InChIKeyBANJKHFCWCPJKD-UHFFFAOYSA-N
XLogP4.07
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
The IUPAC name of 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one (CID 25064527) is 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
The canonical SMILES for 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one is COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCCNC5=O)cn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
The InChIKey is BANJKHFCWCPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-27-15-7-4-13(5-8-15)19-11-17-14(12-24-19)6-9-16-20-18(25-21(16)17)3-2-10-23-22(20)26/h4-9,11-12,25H,2-3,10H2,1H3,(H,23,26).
What are the key properties of 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one?
4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one has a molecular weight of 357.41 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one is sourced from PubChem (CID 25064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).